1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one

C12H23NO3S — CID 106736845

IUPAC1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)CCC1CCNC1
InChIInChI=1S/C12H23NO3S/c1-10(2)17(15,16)8-6-12(14)4-3-11-5-7-13-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyJQNUIKIFIXLSFU-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.16
Rot. Bonds7

About 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one

1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one (PubChem CID 106736845) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one
PubChem CID106736845
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)CCC1CCNC1
InChIInChI=1S/C12H23NO3S/c1-10(2)17(15,16)8-6-12(14)4-3-11-5-7-13-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyJQNUIKIFIXLSFU-UHFFFAOYSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyrrolidin-3-ylhexan-3-one
CID 116605913
3-pyrrolidin-3-ylpropanoic acid
CID 12825648
6-methylsulfonyl-1-piperidin-4-ylhexan-3-one
CID 116563332
1-pyrrolidin-3-ylhex-5-en-3-one
CID 116605872
3-[(3R)-pyrrolidin-3-yl]propanamide
CID 174976551
N-(2-pyrrolidin-3-ylethyl)propane-2-sulfonamide
CID 63624529
1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606037
5-ethylsulfonyl-1-pyrrolidin-3-ylpentan-2-one
CID 116583438
4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
CID 116564301
N-but-3-en-2-yl-3-pyrrolidin-3-ylpropanamide
CID 115774843
4-pyrrolidin-3-ylbutan-2-ol
CID 82417870
1-(4-methoxyphenyl)-5-pyrrolidin-3-ylpentan-3-one
CID 116605893

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one?
The IUPAC name of 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one (CID 106736845) is 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one.
What is the SMILES notation for 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one?
The canonical SMILES for 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one is CC(C)S(=O)(=O)CCC(=O)CCC1CCNC1.
What is the InChIKey of 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one?
The InChIKey is JQNUIKIFIXLSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(2)17(15,16)8-6-12(14)4-3-11-5-7-13-9-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one?
1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one has a molecular weight of 261.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-5-pyrrolidin-3-ylpentan-3-one is sourced from PubChem (CID 106736845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).